1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide

C17H22N4O2S — CID 49005588

IUPAC1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
SMILESCN1N=C(C(=O)Nc2cccc(CN3CCSCC3)c2)CCC1=O
InChIInChI=1S/C17H22N4O2S/c1-20-16(22)6-5-15(19-20)17(23)18-14-4-2-3-13(11-14)12-21-7-9-24-10-8-21/h2-4,11H,5-10,12H2,1H3,(H,18,23)
InChIKeyOQRFXMODTUNSMM-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.78
Rot. Bonds4

About 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide

1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide (PubChem CID 49005588) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
PubChem CID49005588
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
SMILESCN1N=C(C(=O)Nc2cccc(CN3CCSCC3)c2)CCC1=O
InChIInChI=1S/C17H22N4O2S/c1-20-16(22)6-5-15(19-20)17(23)18-14-4-2-3-13(11-14)12-21-7-9-24-10-8-21/h2-4,11H,5-10,12H2,1H3,(H,18,23)
InChIKeyOQRFXMODTUNSMM-UHFFFAOYSA-N
XLogP1.78
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide (CID 49005588) is 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide is CN1N=C(C(=O)Nc2cccc(CN3CCSCC3)c2)CCC1=O.
What is the InChIKey of 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is OQRFXMODTUNSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-20-16(22)6-5-15(19-20)17(23)18-14-4-2-3-13(11-14)12-21-7-9-24-10-8-21/h2-4,11H,5-10,12H2,1H3,(H,18,23).
What are the key properties of 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide?
1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 49005588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).